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Study of Pt monolayer adsorption on the oppositely polarized BiAlO3 (0 0 0 1) surfaces by ab initio calculations
Computational Materials Science ( IF 2.644 ) Pub Date : 2019-12-20 , DOI: 10.1016/j.commatsci.2019.109470
Xiao-Wei Wang; Jian-Qing Dai; Guang-Yuan Zhang; Jin Yuan

Ab initio calculations were used to study the adsorption mechanism of Pt monolayer on oppositely polarized BiAlO3 (0 0 0 1) surfaces. The results show that Pt monolayer deposited on both the negative and positive BiAlO3 (0 0 0 1) polar surfaces forms a satisfactory epitaxial layer. According to the adsorption sites and electronic properties, the Pt adatoms can be divided into two types: Three-fourths of Pt atoms are characterized by remarkable orbital hybridization and charge transfer with the underlying Bi cations and show strong anionic character. The remaining one-fourth of Pt adatoms displays different interaction with the BiAlO3 (0 0 0 1) substrate and has weak anionic feature. Moreover, for the BiAlO3 (0 0 0 1) substrate, the surface electronic properties are affected significantly because of the Pt overlayer. Our results present theoretical foundations for noble metals adsorbed onto the BiAlO3 (0 0 0 1) polar surfaces.
更新日期:2019-12-20

 

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